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. 2016 Oct 31;3(1):34–44. doi: 10.1021/acsinfecdis.6b00078

Table 2. Structural Data Statistics.

crystal apo halofuginone AMPPNP TCMDC-124506 glyburide
PDB code 4NCX 4Q15 4WI1 5IFU
Data collection
resolution range (Å) 50.00–1.85 50.00–2.35 50.00–1.65 50.00–2.45
(1.90–1.85) (2.41–2.35) (1.69–1.65) (2.51–2.45)
space group C2 P212121 C2 P43212
unit cell dimensions 147.96, 91.38, 110.84 76.58, 78.09, 167.82 148.18, 91.34, 110.91 138.31, 138.31, 156.66
90.00, 129.48, 90.00 90.00, 90.00, 90.00 90.00, 129.53, 90.00 90.00, 90.00, 90.00
no. of unique reflections 96638 42603 133468 56139
Rmerge (%)a 4.9 (49.1) 6.4 (54.7) 4.9 (53.9) 6.6 (53.3)
redudancy 4.5 (4.6) 5.1 (5.3) 4.2 (4.3) 7.3 (7.5)
completeness (%) 99.2 (99.2) 99.6 (99.9) 97.2 (96.2) 99.5 (100.0)
l/σI 19.36 (3.11) 19.82 (3.24) 16.31 (3.07) 18.69 (4.15)
Refinement
resolution range 50.00–1.85 50.00–2.35 50.00–1.65 50.00–2.45
(1.90–1.85) (2.41–2.35) (1.69–1.65) (2.51–2.45)
no. of protein atoms 7084 7190 7203 6942
no. of water molecules 603 273 765 243
Rcryst (%) 16.9 19.5 16.2 18.5
Rfree (%) 20.6 20.9 18.8 21.3
Root-mean-square deviations from ideal stereochemistry
bond lengths (Å) 0.013 0.003 0.007 0.003
bond angles (deg) 1.511 0.757 1.047 0.668
mean B factor (all atoms) (Å2) 33.04 44.51 33.27 61.33
Ramachandran plot
favored region (%) 97.08 96.90 97.79 96.74
allowed regions (%) 2.56 2.99 2.08 2.56
outlier regions (%) 0.37 0.11 0.12 0.70